24 citations · 28 across the 4 of their papers we have counts for
4 papers
Learning to Prepare Molecular Ground States with Transformer Models
Alex Koziell-Pipe, Jasmine Brewer, Jem Guhit +14
Quantum state preparation is a key component of many quantum algorithms. Performing this step efficiently is essential for realizing practical quantum advantage in quantum chemistr…
Ring-polymer instanton theory for tunneling between asymmetric wells
Marit R. Fiechter, Gabriel Laude, Jeremy O. Richardson
Instanton theory has arisen as a practical tool for calculating tunneling splittings in molecular systems. Unfortunately, the original formulation of instanton theory fundamentally…
Instanton theory of tunnelling in molecules with asymmetric isotopic substitutions
Elena Jahr, Gabriel Laude, Jeremy O. Richardson
We consider quantum tunnelling in asymmetric double-well systems for which the local minima in the two wells have the same energy, but the frequencies differ slightly. We derive a…
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude, Danilo Calderini, David P. Tew +1
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surfa…